1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4-(1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 452908
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c(noc1)C1CCN(Cc2cc(c(cc2)OC)COCC)CC1
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C18H25N3O3/c1-3-23-12-16-10-14(4-5-17(16)22-2)11-21-8-6-15(7-9-21)18-19-13-24-20-18/h4-5,10,13,15H,3,6-9,11-12H2,1-2H3
• InChIKey: BCDDGMBOFCHAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4-(1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4-(1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-[3-(ethoxymethyl)-4-methoxybenzyl]-4-(1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0078116744
• LogD (pH = 7.4): 1.7674986
• Log P: 2.3915472
• 摩尔折射率: 94.4163 cm^3
• 极化性: 35.532265 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.09
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7